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Precision Medicine:What Challenges Are We Facing?

Genomics, Proteomics & bioinformatics 2016年第5期14卷 253-261页

作者： Yu Xue Eric-Wubbo Lameijer Kai Ye Kunlin Zhang Suhua Chang Xiaoyue Wang Jianmin Wu Ge Gao Fangqing Zhao Jian Li Chunsheng Han Shuhua Xu Jingfa Xiao Xuerui Yang Xiaomin Ying Xuegong Zhang Wei-Hua Chen Yun Liu Zhang Zhang Kun Huang Jun Yu MOE Key Lahoratory of Molecular Biophysics College of Life Science and Technology and the Collaborative Innovation Center for Brain ScienceHuazhong University of Science and TechnologyWuhan 430074China School of Electronic and Information Engineering.Xi'an Jiaotong University.Xi'an 710049 China CAS Key Laboratory of Mental Health Institute of PsychologyChinese Academy of SciencesBeijing 100101China State Key Laboratory of'Medical Molecular Biology Institute of Basic Medical SciencesChinese Academy of Medical SciencesPeking Union Medical CollegeBeijing 100005China MOE Beijing Key Laboratory of Carcinogenesis and Translatiooal ResearchCenter for Cancer BioinformaticsPeking University Cancer Hospital&InstituteBeijing 100142China Center for Bioinformatics State Key Laboratory of Protein and Plant Gene ResearchSchool of Life SciencesPeking UniversityBeijing 100871China Beijing Institutes of Life Science.Chinese Academy of Sciences Beijing 100101China MOE Key Lahoratory of Developnlental Genes and Human Disease Institute of Life SciencesSoutheast UniversityNanjing 210096China State Key Laboratory of Stem Cell and Reproductive Biology Institute of Zoology Chinese Academy of SciencesBeijing 100101China Max Planck Independent Research Group on Population Genomics CAS-MPG Partner Institute for Computational Biology(PICB)Shanghai Institutes for Biological SciencesChinese Academy of SciencesShanghai 200031China CAS Ker Laboratory of Genome Sciences and Information Chinese Academy of Sciences.Beijing 100101China MOE Key Laboratory of Bioinformatics School of Life Sciences Center for Synthetic and Systems BiologyTsinghua UniversityBeijing 100084China Computational Omics Lahoratory Center of Computational BiologyBeijing Institute of Basic Medical SciencesBeijing 100850China Bioinformatics Division TNLIST and MOE Key Laboratory for Bioinformatics Department of AutomationTsinghua UniversityBeijing 100084China Department of Bioinformatics and Systems Biology College of LifeScience and Technol

Following the publication of the US National Research Council （N RC） report ＂ Toward PrecMon Medicine.＂ Building a Knowledge Network for Biomedical Research and a New Taxonomy of Diseases＂ in 2011 [1], several n... 详细信息

关键词： PMI Precision Medicine data We

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相关性和一致性:这对相仿概念和测量方法的回顾与阐明（英文）

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上海精神医学 2016年第2期28卷 115-120页

作者： Liu JY Tang W Chen GQ Lu Y Feng CY Tu XM Department of Biostatistics and Computational Biology University of Rochester Rochester NY USA Department of Biostatistics & Bioinformatics School of Public Health and Tropical Medicine Tulane University New Orleans LA USA VA Cooperative Studies Program Palo Alto Coordinating Center VA Palo Alto Health Care System Palo Alto CA USA Department of Biomedical Data Science Stanford University Stanford CA USA

一致性(agreement)和相关性(correlation)是两个广泛使用的概念,用来评估变量之间的关联。虽然二者相似且相关,但是它们代表关联完全不同的概念。评估变量之间的一致性假设变量测量的是相同的结构,而在变量测量完全不同的结构时也可以... 详细信息

一致性(agreement)和相关性(correlation)是两个广泛使用的概念,用来评估变量之间的关联。虽然二者相似且相关,但是它们代表关联完全不同的概念。评估变量之间的一致性假设变量测量的是相同的结构,而在变量测量完全不同的结构时也可以评估它们之间的相关性。这种概念上的差异就要求使用不同的统计方法,并且当评估一致性或相关性时,统计方法根据数据的分布和研究者的兴趣可能会有所不同。例如,Pearson相关性,作为评估连续变量之间相关性的一种普遍测量方法,只有用于符合线性关系的变量时才能提供有用的信息;当用于不符合线性关系的变量时就无法提供准确信息甚至会产生误导。同样地,内部相关性,作为一种评估连续变量之间一致性的常用方法,如果一致性不好的实质正好是研究兴趣所在,那么该测量就不能为研究者提供充分的信息。本报告回顾了一致性和相关性的概念,并讨论了几种常用方法在应用中的差异。

关键词：积差相关性内部一致性 Kendall's tau 非线性相关 Pearson's相关性 Spearman's rho

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Publisher Correction: Protein-altering variants associated with body mass index implicate pathways that control energy intake and expenditure in obesity

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Nature genetics 2018年第5期50卷 766-767页

作者： Valérie Turcot Yingchang Lu Heather M Highland Claudia Schurmann Anne E Justice Rebecca S Fine Jonathan P Bradfield Tõnu Esko Ayush Giri Mariaelisa Graff Xiuqing Guo Audrey E Hendricks Tugce Karaderi Adelheid Lempradl Adam E Locke Anubha Mahajan Eirini Marouli Suthesh Sivapalaratnam Kristin L Young Tamuno Alfred Mary F Feitosa Nicholas G D Masca Alisa K Manning Carolina Medina-Gomez Poorva Mudgal Maggie C Y Ng Alex P Reiner Sailaja Vedantam Sara M Willems Thomas W Winkler Gonçalo Abecasis Katja K Aben Dewan S Alam Sameer E Alharthi Matthew Allison Philippe Amouyel Folkert W Asselbergs Paul L Auer Beverley Balkau Lia E Bang Inês Barroso Lisa Bastarache Marianne Benn Sven Bergmann Lawrence F Bielak Matthias Blüher Michael Boehnke Heiner Boeing Eric Boerwinkle Carsten A Böger Jette Bork-Jensen Michiel L Bots Erwin P Bottinger Donald W Bowden Ivan Brandslund Gerome Breen Murray H Brilliant Linda Broer Marco Brumat Amber A Burt Adam S Butterworth Peter T Campbell Stefania Cappellani David J Carey Eulalia Catamo Mark J Caulfield John C Chambers Daniel I Chasman Yii-Der I Chen Rajiv Chowdhury Cramer Christensen Audrey Y Chu Massimiliano Cocca Francis S Collins James P Cook Janie Corley Jordi Corominas Galbany Amanda J Cox David S Crosslin Gabriel Cuellar-Partida Angela D'Eustacchio John Danesh Gail Davies Paul I W Bakker Mark C H Groot Renée Mutsert Ian J Deary George Dedoussis Ellen W Demerath Martin Heijer Anneke I Hollander Hester M Ruijter Joe G Dennis Josh C Denny Emanuele Di Angelantonio Fotios Drenos Mengmeng Du Marie-Pierre Dubé Alison M Dunning Douglas F Easton Todd L Edwards David Ellinghaus Patrick T Ellinor Paul Elliott Evangelos Evangelou Aliki-Eleni Farmaki I Sadaf Farooqi Jessica D Faul Sascha Fauser Shuang Feng Ele Ferrannini Jean Ferrieres Jose C Florez Ian Ford Myriam Fornage Oscar H Franco Andre Franke Paul W Franks Nele Friedrich Ruth Frikke-Schmidt Tessel E Galesloot Wei Gan Ilaria Gandin Paolo Gasparini Jane Gibson Vilmantas Giedraitis Anette P Gjesing Penny Gordon-Larsen Mathias Gorski Hans-Jörgen Montreal Heart Institute Université de Montréal Montreal Quebec Canada. Division of Epidemiology Department of Medicine Vanderbilt-Ingram Cancer Center Vanderbilt Epidemiology Center Vanderbilt University School of Medicine Nashville TN USA. Charles Bronfman Institute for Personalized Medicine Icahn School of Medicine at Mount Sinai New York NY USA. Genetics of Obesity and Related Metabolic Traits Program Icahn School of Medicine at Mount Sinai New York NY USA. Department of Epidemiology University of North Carolina Chapel Hill NC USA. Human Genetics Center University of Texas School of Public Health University of Texas MD Anderson Cancer Center UTHealth Graduate School of Biomedical Sciences University of Texas Health Science Center at Houston Houston TX USA. Broad Institute of MIT and Harvard Cambridge MA USA. Department of Genetics Harvard Medical School Boston MA USA. Division of Endocrinology and Center for Basic and Translational Obesity Research Boston Children's Hospital Boston MA USA. Center for Applied Genomics Division of Human Genetics Children's Hospital of Philadelphia Philadelphia PA USA. Quantinuum Research LLC San Diego CA USA. Estonian Genome Center University of Tartu Tartu Estonia. Division of Epidemiology Department of Medicine Institute for Medicine and Public Health Vanderbilt Genetics Institute Vanderbilt University Nashville TN USA. Institute for Translational Genomics and Population Sciences LABioMed at Harbor-UCLA Medical Center Torrance CA USA. Wellcome Trust Sanger Institute Hinxton UK. Department of Mathematical and Statistical Sciences University of Colorado Denver CO USA. Wellcome Trust Centre for Human Genetics University of Oxford Oxford UK. Department of Biological Sciences Faculty of Arts and Sciences Eastern Mediterranean University Famagusta Cyprus. Max Planck Institute of Immunobiology and Epigenetics Freiburg Germany. Department of Biostatistics and Center for Statistical Genetics University of M

In the version of this article originally published, one of the two authors with the name Wei Zhao was omitted from the author list and the affiliations for both authors were assigned to the single Wei Zhao in the author list. In addition, the ORCID for Wei Zhao (Department of Biostatistics and Epidemiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA, USA) was incorrectly assigned to author Wei Zhou. The errors have been corrected in the HTML and PDF versions of the article.

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Online computation of sparse representations of time varying stimuli using a biologically motivated neural network

Online computation of sparse representations of time varying...

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International Conference on Acoustics, Speech, and Signal Processing (ICASSP)

作者： Tao Hu Dmitri B. Chklovskii Texas A&M Center for Bioinformatics and Genomic Systems Engineering College Station TX USA Simons Foundation Simons Center for Data Analysis New York NY USA

ISBN: (纸本)9781467369985

Natural stimuli are highly redundant, possessing significant spatial and temporal correlations. While sparse coding has been proposed as an efficient strategy employed by neural systems to encode sensory stimuli, the underlying mechanisms are still not well understood. Most previous approaches model the neural dynamics by the sparse representation dictionary itself and compute the representation coefficients offline. In reality, faced with the challenge of constantly changing stimuli, neurons must compute the sparse representations dynamically in an online fashion. Here, we describe a leaky linearized Bregman iteration (LLBI) algorithm which computes the time varying sparse representations using a biologically motivated network of leaky rectifying neurons. Compared to previous attempt of dynamic sparse coding, LLBI exploits the temporal correlation of stimuli and demonstrate better performance both in representation error and the smoothness of temporal evolution of sparse coefficients.

关键词： Neurons Correlation Biological neural networks Encoding Evolution (biology) Convex functions

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Author Correction: Multidisciplinary study of the secondary immune response in grandparents re-exposed to chickenpox

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Scientific reports 2018年第1期8卷 10824页

作者： B Ogunjimi J Van den Bergh P Meysman S Heynderickx K Bergs H Jansens E Leuridan A Vorsters H Goossens K Laukens N Cools Viggo Van Tendeloo N Hens P Van Damme Evelien Smits Ph Beutels Centre for Health Economics Research & Modeling Infectious Diseases (CHERMID) Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. benson.ogunjimi@uantwerp.be. Interuniversity Institute for Biostatistics and Statistical Bioinformatics Hasselt University Hasselt Belgium. benson.ogunjimi@uantwerp.be. Department of Pediatrics Antwerp University Hospital Edegem Belgium. benson.ogunjimi@uantwerp.be. Laboratory of Experimental Hematology (LEH) Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. benson.ogunjimi@uantwerp.be. Department of Pediatrics Ghent University Hospital Ghent Belgium. benson.ogunjimi@uantwerp.be. Antwerp Unit for Data Analysis and Computation in Immunology and Sequencing (AUDACIS) Antwerp Belgium. benson.ogunjimi@uantwerp.be. Laboratory of Experimental Hematology (LEH) Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. Antwerp Unit for Data Analysis and Computation in Immunology and Sequencing (AUDACIS) Antwerp Belgium. Advanced Database Research and Modelling (ADReM) Department of Mathematics and Computer Science University of Antwerp Antwerp Belgium. Biomedical Informatics Research Network Antwerp (BIOMINA) University of Antwerp/Antwerp University Hospital Edegem Belgium. Center for Cell Therapy and Regenerative Medicine Antwerp University Hospital Edegem Belgium. Department of Laboratory Medicine Antwerp University Hospital Edegem Belgium. Centre for the Evaluation of Vaccination (CEV) Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. Laboratory of Medical Microbiology Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. Centre for Health Economics Research & Modeling Infectious Diseases (CHERMID) Vaccine & Infectious Disease Institute (VAXINFECTIO) University of Antwerp Antwerp Belgium. Interuniversity Institute for Biostatistics and Statistical Bio

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

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Validation of the Prognostic Significance of Gene Expression Profiling (GEP) Analysis on Myeloma Irrespective of Disease Status or Stage - a Single center Academic center Experience

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BLOOD 2016年第22期128卷 4417-4417页

作者： Nishihori, Taiga Baz, Rachid Thapa, Ram Kim, Youngchul Chen, Dung-Tsa Migdady, Yazan Van Laar, Ryan K. Bender, Richard A. Siegel, Erin M. Williams, Vonetta Fournier, Michelle Alsina, Melissa Shain, Kenneth H. Department of Blood and Marrow Transplantation H. Lee Moffitt Cancer Center & Research Institute Tampa FL Department of Malignant Hematology H. Lee Moffitt Cancer Center and Research Institute Tampa FL Department of Biostatistics and Bioinformatics H. Lee Moffitt Cancer Center and Research Institute Tampa FL Department of Medicine Memorial Hospital of Rhode Island Pawtucket RI Signal Genetics Little Rock AR Signal Genetics Inc. Carlsbad CA Collaborative Data Services Core H. Lee Moffitt Cancer Center and Research Institute Tampa FL Tissue Core H. Lee Moffitt Cancer Center and Research Institute Tampa FL Department of Blood an Marrow Transplantation H. Lee Moffitt Cancer Center and Research Institute Tampa FL Department of Malignant Hematology H. Lee Moffitt Cancer Center & Research Institute Tampa FL

4417

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A novel generalized item relational structure theory based on Liu’s normalization and consistency criteria

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ICIC Express Letters 2016年第12期10卷 2957-2962页

作者： Liu, Hsiang-Chuan Shia, Ben-Chang Ju, Jing-Ming Wang, Tsuey-Lan Su, Chih-Hsiung Lin, Yi-Tien Department of Bioinformatics and Medical Engineering Asia University No. 500 Lioufeng Rd. Wufeng District Taichung41354 Taiwan School of Management Big Data Research Center Taipei Medical University No. 250 Wuxing St. Taipei11031 Taiwan Department of Psychology Asia University No. 500 Lioufeng Rd. Wufeng District Taichung41354 Taiwan Graduate School of Business Administration Fu Jen Catholic University No. 510 Zhongzheng Rd. Xinzhuang Dist. New Taipei20234 Taiwan Department of Accounting Information Chihlee University of Technology No. 313 Sec. 1 Wunhua Rd. Banciao District New Taipei City22050 Taiwan

In this study, based on weighted mean, we can extend any item ordering theory from dichotomous scoring to polytomous scoring. However, before this study, there is no validity criterion to detect any item ordering theory for polytomous scoring whether is valid or not;this paper defines finite correlation coefficient and item difficulty for polytomous scoring corresponding to dichotomous scoring;based on these new definitions, we propose the generalized criteria of completeness, normalization and consistency for polytomous scoring corresponding to the original ones for dichotomous scoring, respectively. Two well-known item ordering theories: Takeya’s IRS and Liu et al.‘s LIRS, can be extended from dichotomous scoring to polytomous scoring, denoted as GIRS and GLIRS. And then, several important properties of them and counter examples are provided. This paper points out that not only does IRS not satisfy the three above-mentioned original criteria, but also its generalization, GIRS, does not satisfy the generalized criteria of them, and only the new theory, GLIRS, can satisfy both of the generalized and the original criteria of completeness, normalization and strict consistency. © 2016 ICIC International.

关键词： Formal logic

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Methods for Evaluating Medical Tests and Biomarkers

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Diagnostic and Prognostic Research 2017年第1期1卷 1-34页

作者： Gowri Gopalakrishna Miranda Langendam Patrick Bossuyt Mariska Leeflang Rob Scholten Anna Noel-Storr James Thomas Iain Marshall Byron Wallace Penny Whiting Clare Davenport Gowri GopalaKrishna Isabel de Salis Sue Mallett Robert Wolff Marie Westwood Jos Kleinen Richard Riley Gary Collins Hans Reitsma Karel Moons Antonia Zapf Katharina Kramer Annika Hoyer Oliver Kuss J. Ensor R. D. Riley J. J. Deeks E. C. Martin Gerta Rücker Martin Schumacher Susanne Steinhauser Joie Ensor Kym Snell Brian Willis Jon Deeks Thomas Debray Lavinia Ferrante di Ruffano Sian Taylor-Phillips Chris Hyde Stuart A. Taylor Gauraang Batnagar Lavinia Ferrante Di Ruffano Farah Seedat Aileen Clarke Sarah Byron Frances Nixon Rebecca Albrow Thomas Walker Carla Deakin Zhivko Zhelev Harriet Hunt Yaling Yang Lucy Abel James Buchanan Thomas Fanshawe Bethany Shinkins Laure Wynants Sabine Van Huffel Jan Verbakel Dirk Timmerman Ben Van Calster Aeliko Zwinderman Jason Oke Jack O’Sullivan Rafael Perera Brian Nicholson Hannah L. Bromley Tracy E. Roberts Adele Francis Denniis Petrie G. Bruce Mann Kinga Malottki Holly Smith Lucinda Billingham Alice Sitch Oke Gerke Mie Holm-Vilstrup Eivind Antonsen Segtnan Ulrich Halekoh Poul Flemming Høilund-Carlsen Bernard G. Francq Jac Dinnes Julie Parkes Walter Gregory Jenny Hewison Peter Selby Doug Altman William Rosenberg Julien Asselineau Paul Perez Aïssatou Paye Emilie Bessede Cécile Proust-Lima Christiana Naaktgeboren Joris de Groot Johannes Reitsma Anne Rutjes Emmanuel Ogundimu Jonathan Cook Yannick Le Manach Yvonne Vergouwe Romin Pajouheshnia Rolf Groenwold Karen Moons Linda Peelen Bavo De Cock Daan Nieboer Ewout W. Steyerberg Micael J. Pencina Jennifer Cooper Nick Parsons Chris Stinton Steve Smith Andy Dickens Rachel Jordan Alexandra Enocson David Fitzmaurice Peymane Adab Charles Boachie Gaj Vidmar Karoline Freeman Martin Connock Rachel Court Carl Moons Jessica Harris Zoe Plummer Barnaby Reeves Chris Rogers Andrew Mumford Kurtis Lee Veerle Verheyden Gianni D. Angelini Gavin J. Murphy Jeremy Huddy Melody Ni George Hanna Department of Clinical Epidemiology Biostatistics & Bioinformatics Academic Medical Center University of Amsterdam Amsterdam The Netherlands Department of Clinical Epidemiology and Biostatistics Academic Medical Center University of Amsterdam Amsterdam Netherlands Cochrane Netherlands Julius Center for Health Sciences and Primary Care University Medical Center Utrecht Utrecht Netherlands Cochrane Dementia and Cognitive Improvement Group University of Oxford Oxford UK EPPI-Centre Department of Social Science University College London London UK Division of Health and Social Care Research King’s College London London UK College of Computer and Information Science Northeastern University Boston USA University Hospitals Bristol NHS Foundation Trust School of Social and Community Medicine Bristol UK Institute of Applied Health Research University of Birmingham Birmingham UK School of Social and Community Medicine University of Bristol Bristol UK Kleijnen Systematic Reviews Ltd York UK Research Institute for Primary Care and Health Sciences Keele University Keele UK Centre for Statistics in Medicine Nuffield Department of Orthopaedics Rheumatology and Musculoskeletal Sciences University of Oxford Oxford UK Julius Center for Health Sciences and Primary Care University Medical Center Utrecht Utrecht The Netherlands Cochrane Netherlands University Medical Center Utrecht Utrecht The Netherlands Julius Center for Health Sciences and Primary Care University Medical Center Utrecht 3584 CG Utrecht Netherlands Department of Medical Statistics University Medical Center Göttingen Göttingen Germany Institute for Biometry and Epidemiology German Diabetes Center Leibniz Institute for Diabetes Research at Heinrich Heine University Düsseldorf Germany Manchester Pharmacy School University of Manchester Manchester UK Institute for Medical Biometry and Statistics Faculty of Medicine and Medical Center – University of Freiburg Stefan-Meier-Str. 26 79104 Freiburg Germany

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Measuring the similarity of protein structures using image local feature descriptors SIFT and SURF 8

Measuring the similarity of protein structures using image l...

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8th International Conference on Systems Biology, ISB 2014

作者： Hayashida, Morihiro Koyano, Hitoshi Akutsu, Tatsuya Bioinformatics Center Institute for Chemical Research Kyoto University Kyoto611-0011 Japan Department of Data Science Graduate School of Medicine Kyoto University Kyoto606-8507 Japan

ISBN: (纸本)9781479972944

Understanding of protein structures is important to find their functions. Many methods such as structural alignment, alignment-free similarity, and use of structural fragments have been developed for finding similar protein structures. In our previous study, we transformed protein structures into images each pixel of which represents the distance between the corresponding Cαatoms, and proposed similarity measures between two protein structures based on Kolmogorov complexity using image compression algorithms. In this paper, we examine efficient and effective image recognition techniques, SIFT (Scale Invariant Feature Transform) and SURF (Speeded Up Robust Features), which are invariant to image scaling, translation, and rotation, and partially invariant to affine or three-dimensional projection. We propose similarity based on SIFT and SURF, and apply it to classification of several protein structures. The results suggest that the similarity based on SURF outperforms several existing similarity measures including the compression-based similarity measures in our previous study, and that SIFT and SURF are useful for recognizing protein structures as well as objects in images. © 2014 IEEE.

关键词： Image recognition

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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

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JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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